Molecule

ID:5168

General Information
Structure
MolImage
Molecular Formula
C₁₃H₁₁N₃
Molecular Mass
209.24654
Exact Mass
209.09529737
Charge
0
InChI
InChI=1S/C13H11N3/c1-2-5-10(6-3-1)16-12-9-15-13-11(12)7-4-8-14-13/h1-9,16H,(H,14,15)
InChIKey
CQFGXDQUQWRXLE-UHFFFAOYSA-N
Canonic Smiles
c1ccc(cc1)Nc1c[nH]c2c1cccn2
Isomeric Smiles
N(c1ccccc1)c1c[nH]c2c1cccn2
Calculated Properties
JChem
Acid pKa
17.405416
H Acceptors
2
H Donor
2
LogD (pH = 5.5)
2.6610413
LogD (pH = 7.4)
2.6617146
Log P
2.6617231
Molar Refractivity
63.4264
Polarizability
24.746433
Polar Surface Area
40.71
Rotatable Bonds
2
Lipinski's Rule of Five
true
ALOGPS 2.1
Log P
3.19
LOG S
-3.38
Solubility (Water)
8.77e-02 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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